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MALDE, Alpesh
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ResearcherID: A-5341-2010
Other Names: Alpesh Kumar Keshavji Malde; Alpeshkumar Keshavji Malde; Alpeshkumar K Malde
URL: http://www.researcherid.com/rid/A-5341-2010
Keywords: drug design; force fields; molecular dynamics simulation; free energy calculation
ORCID: http://orcid.org/0000-0002-8181-1619
My Institutions (more details)
Primary Institution:
Sub-org/Dept: School of Chemistry and Molecular Biosciences
Role:
Description:
My URLs: https://atb.uq.edu.au
 
 

This list contains papers that I have authored.

publication(s)  
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1.  Title: - Molecular dynamics simulations reveal structural insights into inhibitor binding modes and functionality in human group IIA phospholipase A2
 Author(s): Kim, Ryung Rae; Malde, Alpeshkumar K.; Nematollahi, Alireza; et al.
 Source: - Proteins: Structure, Function, and Bioinformatics Pages: - n/a Published: 2017
 DOI: - 10.1002/prot.25235
added
09-Feb-17
2.  Title: Elucidating the Spatial Arrangement of Emitter Molecules in Organic Light-Emitting Diode Films
 Author(s): Tonnelé, Claire; Stroet, Martin; Caron, Bertrand; et al.
 Source: Angewandte Chemie International Edition Pages: n/a Published: 2017
 DOI: 10.1002/anie.201610727 /  Author-provided URL : http://dx.doi.org/10.1002/anie.201610727
added
09-Feb-17
3.  Title: A Dynamic Pharmacophore Drives the Interaction between Psalmotoxin-1 and the Putative Drug Target Acid-Sensing Ion Channel 1a
 Author(s): Saez, Natalie; Mobli, Mehdi; Bieri, Michael; et al.
 Source: Biological Magnetic Resonance Data Bank Published: 2015
 Source URL : http://rest.bmrb.wisc.edu/bmrb/26504/html
added
28-Jan-16
4.  Title: Binding of Starch Fragments to the Starch Branching Enzyme: Implications for Developing Slower-Digesting Starch
 Author(s): Go, R. M.; Mark, A. E.; Malde, A. K.; et al.
 Source: Biomacromolecules Volume: 16 Issue: 8 Pages: 2475-2481 Published: 2015
 Times Cited: 2
 DOI: 10.1021/acs.biomac.5b00710
added
28-Jan-16
5.  Title: The Characterization of Modified Starch Branching Enzymes: Toward the Control of Starch Chain-Length Distributions
 Author(s): Li, C.; Wu, A. C.; Go, R. M.; et al.
 Source: Plos One Volume: 10 Issue: 4 Pages: 21 Published: 2015
 Times Cited: 7
 DOI: 10.1371/journal.pone.0125507
added
11-Jun-15
6.  Title: Validation and development of force field parameters for drug and drug-like molecules
 Author(s): Koziara, K. B.; Stroet, M.; Malde, A. K.; et al.
 Source: European Biophysics Journal with Biophysics Letters Volume: 44 Pages: S160 Published: 2015
 Times Cited: 0
added
09-Feb-17
7.  Title: Validation and Development of the Force Field Parameters for Drug and Drug-Like Molecules
 Author(s): Koziara, K. B.; Stroet, M.; Malde, A. K.; et al.
 Source: Biophysical Journal Volume: 108 Issue: 2 Pages: 158A Published: 2015
 Times Cited: 0
 DOI: 10.1016/j.bpj.2014.11.869
added
28-Jan-16
8.  Title: Validation of ligands in X-ray crystal structures
 Author(s): Malde, A. K.; Mark, A. E.
 Source: Journal of Biomolecular Structure & Dynamics Volume: 33 Pages: 117 Published: 2015
 Times Cited: 1
 DOI: 10.1080/07391102.2015.1032811
added
28-Jan-16
9.  Title: Testing and validation of the Automated Topology Builder (ATB) version 2.0: prediction of hydration free enthalpies
 Author(s): Koziara, K. B.; Stroet, M.; Malde, A. K.; et al.
 Source: Journal of Computer-Aided Molecular Design Volume: 28 Issue: 3 Pages: 221-233 Published: 2014
 Times Cited: 74
 DOI: 10.1007/s10822-014-9713-7
added
11-Jun-15
10.  Title: Charge Group Partitioning in Biomolecular Simulation
 Author(s): Canzar, S.; El-Kebir, M.; Pool, R.; et al.
 Source: Journal of Computational Biology Volume: 20 Issue: 3 Pages: 188-198 Published: 2013
 Times Cited: 39
 DOI: 10.1089/cmb.2012.0239
added
30-Oct-13
publication(s)  
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